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CHEMDIV-ZINC04019748

 MMsINC code: MMs00922911
Type: Neutral
Formula: C20H25N7O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(=O)N)CN1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C20H25N7O3/c1-24-18-17(19(29)23-20(24)30)27(12-15(21)28)16(22-18)13-26-9-7-25(8-10-26)11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H2,21,28)(H,23,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.466 g/mol  logS: -2.59078  SlogP: 0.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077795  Sterimol/B1: 2.4357  Sterimol/B2: 2.75012  Sterimol/B3: 4.92516
  Sterimol/B4: 9.83269  Sterimol/L: 16.3938 
 
 Surface and Volume Properties
  Accessible surface: 666.587  Positive charged surface: 484.569  Negative charged surface: 182.018  Volume: 379.875
  Hydrophobic surface: 432.198  Hydrophilic surface: 234.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00922912
CHEMDIV-ZINC04019748